4-[[6-tert-butyl-3-cyano-4-(trifluoromethyl)pyridin-2-yl]sulfanylmethyl]benzoic acid

Systemtic Name: 4-[[6-tert-butyl-3-cyano-4-(trifluoromethyl)pyridin-2-yl]sulfanylmethyl]benzoic acid Openeye Name: 4-[[6-tert-butyl-3-cyano-4-(trifluoromethyl)-2-pyridyl]sulfanylmethyl]benzoic acid CAS Name: 4-[[[6-tert-butyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]thio]methyl]benzoic acid IUPAC Name: 4-[[6-tert-butyl-3-cyano-4-(trifluoromethyl)pyridin-2-yl]sulfanylmethyl]benzoic acid Traditional Name: 4-[[[6-tert-butyl-3-cyano-4-(trifluoromethyl)-2-pyridyl]thio]methyl]benzoic acid Formula: C19H17F3N2O2S MolecularWeight: 394.41069

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=NC(=C(C(=C1)C(F)(F)F)C#N)SCC2=CC=C(C=C2)C(=O)O

Isomeric SMILES

CC(C)(C)C1=NC(=C(C(=C1)C(F)(F)F)C#N)SCC2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C19H17F3N2O2S/c1-18(2,3)15-8-14(19(20,21)22)13(9-23)16(24-15)27-10-11-4-6-12(7-5-11)17(25)26/h4-8H,10H2,1-3H3,(H,25,26)